AFLOW Standard for High-throughput Materials Science Calculations.

摘要

The Automatic-Flow (AFLOW) standard for the high-throughput construction of materials science electronic structure databases is described. Electronic structure calculations of solid state materials depend on a large number of parameters which must be understood by researchers, and must be reported by originators to ensure reproducibility and enable collaborative database expansion. We therefore describe standard parameter values for k-point grid density, basis set plane wave kinetic energy cut-off exchange--correlation functionals, pseudopotentials, DFT+U parameters, and convergence criteria used in AFLOW calculations.